(4aS,8aS)-2-(2-amino-6-methylpyrimidin-4-yl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 723228
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: n1c(N2C[C@H]3[C@](CC2)(O)CCCC3)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C14H22N4O/c1-10-8-12(17-13(15)16-10)18-7-6-14(19)5-3-2-4-11(14)9-18/h8,11,19H,2-7,9H2,1H3,(H2,15,16,17)/t11-,14-/m0/s1
• InChIKey: SKYHBGLORQDNCN-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(2-amino-6-methylpyrimidin-4-yl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(2-amino-6-methylpyrimidin-4-yl)-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(2-amino-6-methylpyrimidin-4-yl)octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -2.67

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.469135
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5270581
• LogD (pH = 7.4): 0.60976917
• Log P: 1.314792
• Molar Refractivity: 76.804 cm^3
• Polarizability: 28.320494 Å^3
• Polar Surface Area: 75.27 Å^2